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Sr(ScH4)2

Alexandria ALEX

Alex-ID: agm006397140 · Space group: Immm (#71)

Basic Information

Formula
Sr(ScH4)2
Alex-ID
agm006397140
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.85
ų
Cell a
6.1421
Å
Cell b
6.1421
Å
Cell c
6.1421
Å
α angle
147.72
°
β angle
129.30
°
γ angle
61.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ScH4)2
Sr
1.00 · 9.1%
Sc
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.5412
eV/atom
Corrected total energy
-46.2232
eV
Raw total energy
-46.2232
eV

Electronic Structure

Indirect band gap
0.2391
eV
Direct band gap
0.6917
eV
DOS at Fermi level
0.2072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_415_spg12

Decomposition

ScH3 SrH2

Computed at

2024-08-08 00:35:57.548386

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006397140).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006397140
data_agm006397140
_cell_length_a     6.14206
_cell_length_b     6.14206
_cell_length_c     6.14206
_cell_angle_alpha  147.72376
_cell_angle_beta   129.29632
_cell_angle_gamma  61.39200
_cell_volume       94.85018
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.31816 0.81816 0.50000 1.00000
  Sc2 Sc 0.68184 0.18184 0.50000 1.00000
  H1 H 0.12185 0.33235 0.78950 1.00000
  H2 H 0.45715 0.66765 0.78950 1.00000
  H3 H 0.82493 0.82493 0.00000 1.00000
  H4 H 0.68419 0.00000 0.68419 1.00000
  H5 H 0.17507 0.17507 0.00000 1.00000
  H6 H 0.54285 0.33235 0.21050 1.00000
  H7 H 0.87815 0.66765 0.21050 1.00000
  H8 H 0.31581 0.00000 0.31581 1.00000
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